4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

C35H42N4+2 — CID 75984340

IUPAC4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCc1c[n+](CCC[n+]2ccc(C=Cc3ccc(N(C)C)cc3)c(C)c2)ccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C35H42N4/c1-28-26-38(24-20-32(28)14-8-30-10-16-34(17-11-30)36(3)4)22-7-23-39-25-21-33(29(2)27-39)15-9-31-12-18-35(19-13-31)37(5)6/h8-21,24-27H,7,22-23H2,1-6H3/q+2
InChIKeyAXKDRZUBTKLUCS-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.44
Rot. Bonds10

About 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 75984340) has the molecular formula C35H42N4+2 and a molecular weight of 518.75 g/mol. Its IUPAC name is 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID75984340
Molecular FormulaC35H42N4+2
Molecular Weight518.75 g/mol
Exact Mass518.34
IUPAC Name4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCc1c[n+](CCC[n+]2ccc(C=Cc3ccc(N(C)C)cc3)c(C)c2)ccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C35H42N4/c1-28-26-38(24-20-32(28)14-8-30-10-16-34(17-11-30)36(3)4)22-7-23-39-25-21-33(29(2)27-39)15-9-31-12-18-35(19-13-31)37(5)6/h8-21,24-27H,7,22-23H2,1-6H3/q+2
InChIKeyAXKDRZUBTKLUCS-UHFFFAOYSA-N
XLogP6.44
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide
CID 159252342
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 142710987
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (CID 75984340) is 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is Cc1c[n+](CCC[n+]2ccc(C=Cc3ccc(N(C)C)cc3)c(C)c2)ccc1C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is AXKDRZUBTKLUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4/c1-28-26-38(24-20-32(28)14-8-30-10-16-34(17-11-30)36(3)4)22-7-23-39-25-21-33(29(2)27-39)15-9-31-12-18-35(19-13-31)37(5)6/h8-21,24-27H,7,22-23H2,1-6H3/q+2.
What are the key properties of 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 518.75 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]propyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 75984340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).